N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methoxy-5-nitrobenzamide

C19H23N3O5 — CID 55857984

IUPACN-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methoxy-5-nitrobenzamide
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)NCc1ccc(OCCN(C)C)cc1
InChIInChI=1S/C19H23N3O5/c1-21(2)10-11-27-16-7-4-14(5-8-16)13-20-19(23)17-12-15(22(24)25)6-9-18(17)26-3/h4-9,12H,10-11,13H2,1-3H3,(H,20,23)
InChIKeySHAULGGGYLKLRN-UHFFFAOYSA-N
MW373.41 g/mol
LogP2.47
Rot. Bonds9

About N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methoxy-5-nitrobenzamide

N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methoxy-5-nitrobenzamide (PubChem CID 55857984) has the molecular formula C19H23N3O5 and a molecular weight of 373.41 g/mol. Its IUPAC name is N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methoxy-5-nitrobenzamide.

Molecular Properties

Compound NameN-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methoxy-5-nitrobenzamide
PubChem CID55857984
Molecular FormulaC19H23N3O5
Molecular Weight373.41 g/mol
Exact Mass373.16
IUPAC NameN-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methoxy-5-nitrobenzamide
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)NCc1ccc(OCCN(C)C)cc1
InChIInChI=1S/C19H23N3O5/c1-21(2)10-11-27-16-7-4-14(5-8-16)13-20-19(23)17-12-15(22(24)25)6-9-18(17)26-3/h4-9,12H,10-11,13H2,1-3H3,(H,20,23)
InChIKeySHAULGGGYLKLRN-UHFFFAOYSA-N
XLogP2.47
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-butoxy-3-methoxyphenyl)methyl]-2-methoxy-5-nitrobenzamide
CID 39971109
2-methoxy-5-nitro-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
CID 8546210
4-amino-5-chloro-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methoxybenzamide
CID 3078817
2-methoxy-5-nitro-N-[(4-thiomorpholin-4-ylphenyl)methyl]benzamide
CID 55855594
2-methoxy-N-[(2-methoxyphenyl)methyl]-5-nitrobenzamide
CID 9270256
N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-fluorobenzamide
CID 15137011
2-methoxy-5-nitro-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]benzamide
CID 25498860
2,4-dichloro-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]benzamide
CID 15137000
2-methoxy-5-nitro-N-prop-2-ynylbenzamide
CID 18110111
methyl 2-[[2-[2-[methyl-[2-(4-nitrophenyl)ethyl]amino]ethoxy]-5-nitrobenzoyl]amino]acetate
CID 164811834
N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-(2-methoxy-5-methylphenyl)pyrazole-3-carboxamide
CID 48692037
N-[(2-chlorophenyl)methyl]-2-methoxy-5-nitrobenzamide
CID 9209754

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methoxy-5-nitrobenzamide?
The IUPAC name of N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methoxy-5-nitrobenzamide (CID 55857984) is N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methoxy-5-nitrobenzamide.
What is the SMILES notation for N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methoxy-5-nitrobenzamide?
The canonical SMILES for N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methoxy-5-nitrobenzamide is COc1ccc([N+](=O)[O-])cc1C(=O)NCc1ccc(OCCN(C)C)cc1.
What is the InChIKey of N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methoxy-5-nitrobenzamide?
The InChIKey is SHAULGGGYLKLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5/c1-21(2)10-11-27-16-7-4-14(5-8-16)13-20-19(23)17-12-15(22(24)25)6-9-18(17)26-3/h4-9,12H,10-11,13H2,1-3H3,(H,20,23).
What are the key properties of N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methoxy-5-nitrobenzamide?
N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methoxy-5-nitrobenzamide has a molecular weight of 373.41 g/mol, XLogP of 2.47, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methoxy-5-nitrobenzamide is sourced from PubChem (CID 55857984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).